Solvation processes play a crucial role in chemical reactions and biomolecular recognition
phenomena. Although solvation dynamics of interfacial or biological water has been studied …

Aptamers are a class of folded nucleic acid strands capable of binding to different target
molecules with high affinity and selectivity. Over the years, they have gained a substantial …

The effect of cellular crowding environments on protein structure and stability is a key issue
in molecular and cellular biology. The classical view of crowding emphasizes the volume …

Introduction Protein thermostability is an important field for its evolutionary perspective of
mesophilic versus thermophilic relationship and for its industrial/therapeutic applications …

We have developed a prediction method for the binding structures of ligands with proteins.
Our method consists of three steps. First, replica‐exchange umbrella sampling simulations …

In this study, a replica-exchange method was developed to overcome conformational
sampling difficulties in computer simulations of spin glass or other systems with rugged free …

A long and winding road: The motion of a single water ligand around a peptide bond in
acetanilide was probed in real time by time‐resolved IR spectroscopy. Triggered by …

In biomolecular systems (especially all-atom models) with many degrees of freedom such as
proteins and nucleic acids, there exist an astronomically large number of local-minimum …

Cyclic arginine–glycine–aspartic acid (RGD) peptides, known for their high affinity for
integrins, a protein receptor found on cancer cell membranes, have emerged as promising …

Protein–glycan recognition regulates a wide range of biological and pathogenic processes.
Conformational diversity of glycans in solution is apparently incompatible with specific …